Try beta.chemspider
1'-Benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1,4'-bipiperidine
COc1ccccc1N2CCN(CC2)C3CCN(CC3)C4CCN(CC4)Cc5ccccc5
InChI=1S/C28H40N4O/c1-33-28-10-6-5-9-27(28)32-21-19-31(20-22-32)26-13-17-30(18-14-26)25-11-15-29(16-12-25)23-24-7-3-2-4-8-24/h2-10,25-26H,11-23H2,1H3
FPPJIQBONJLQSA-UHFFFAOYSA-N
CSID:4290811, http://www.chemspider.com/Chemical-Structure.4290811.html (accessed 06:18, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.47 (Adapted Stein & Brown method) Melting Pt (deg C): 231.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-011 (Modified Grain method) Subcooled liquid VP: 2.41E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.09 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 548.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.039E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -14.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0271 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1524 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1304 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4864 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.3742 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.21E-007 Pa (2.41E-009 mm Hg) Log Koa (Koawin est ): 19.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34 Octanol/air (Koa) model: 6.55E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 484.8478 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.884 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.181E+006 Log Koc: 6.502 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.789 (BCF = 615.1) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 3.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.988E+013 hours (1.662E+012 days) Half-Life from Model Lake : 4.35E+014 hours (1.813E+013 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.79e-008 0.529 1000 Water 3.54 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 5.8 3.89e+004 0 Persistence Time: 8.62e+003 hr
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